OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 93-65-2 | |
| Molecular weight (g/mol) | 214.648 | |
| SMILES | CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O | |
| Chemical Function | Biocide | |
| GHS classification | H302; H311; H315; H318; H400; H410 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 93-65-2 | |
| SMILES | CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O | |
| Chemical Function | Biocide | |
| GHS classification | H302; H311; H315; H318; H400; H410 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H311: Toxic in contact with skin [Danger Acute toxicity, dermal]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 591.27 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 6.07 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 8.55 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3.28 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.7127 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3355 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4561 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.5657 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.792 (LOW reliability) | |
| Zebrafish embryo AC50 | 746.48 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.13 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 620.51 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -7.801 (EXPERIMENTAL value) | |
| Melting Point | 94 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.16 (LOW reliability) | |
| Henry's Law | -8.7899 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.6654 log units (LOW reliability) | |
| KOC model | 1.3 log(L/Kg) (EXPERIMENTAL value) | |
Computed Properties
| BertzCT | 333.8915889016995 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 46.53 | |
| MolLogP | 2.500319999999999 | |
| MolWt | 214.648 | |
| ExactMolWt | 214.039671892 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 203.56 | |
| NumAromaticRings | 1.0 | |
KRICT